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UCL-RITS / rcps-buildscripts

Scripts to automate package builds on RC Platforms
MIT License
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Install latest version of DFTB+ (18.2) [IN03250411] #217

Closed balston closed 5 years ago

balston commented 6 years ago

Install DFTB+ 18.2 on Thomas and Grace from http://www.dftbplus.org

ikirker commented 6 years ago

Installed on Thomas, Grace, Myriad, Legion.

ikirker commented 6 years ago

NB: Testing threw up a warning that there's maybe one algorithm that isn't implemented in the MPI version. If this is something the requester wanted, it might be necessary to compile a separate serial version.

As is:

module purge
module load gcc-libs/4.9.2
module load compilers/intel/2018/update3
module load mpi/intel/2018/update3
module load python2/recommended
module load gerun
module load dftbplus/18.2/intel-2018
gerun dftb+

It can also use hybrid MPI/OpenMP, which could potentially cause problems.

ikirker commented 6 years ago

(Check user was informed)

ikirker commented 5 years ago

Have notified user, with apologies.